GENERAL INFO

Title: Me-3-oxobutanoate+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315275
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H8O3
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -2

Bond distances

Atom1 Atom2 Distance
C1 C2 1.506064
C1 H11 1.092548
C1 H10 1.090885
C1 H9 1.087234
C2 C3 1.521157
C2 O8 1.200686
C3 C4 1.507375
C3 H12 1.093466
C3 H13 1.092643
C4 O5 1.329857
C4 O7 1.197244
O5 C6 1.420826
C6 H16 1.090259
C6 H14 1.090008
C6 H15 1.086571

Total SCF energy

Value Units
Total Energy -419.69218974 Eh
Nuclear Repulsion 379.22742240 Eh
Electronic Energy -798.91961214 Eh
One Electron Energy -1341.81536451 Eh
Two Electron Energy 542.89575237 Eh
Potential Energy -838.99999643 Eh
Kinetic Energy 419.30780669 Eh
Virial Ratio 2.00091671
MP2 Energy -420.52866308 Eh
Dispersion correction -0.007475279 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x -2.76566 4.55607 1.79042
y -1.71409 2.35131 0.63722
z -3.32719 4.59362 1.26642
μ [Debye] 5.80480

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -419.69218974 Eh
Final Single Point Energy -420.53613836
Nuclear Repulsion 379.2274224 Eh
MP2 Energy -420.52866308 Eh
Dispersion correction -0.007475279 Eh

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